[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate

C34H39NO3 — CID 177144233

IUPAC[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CC(C(=O)Nc3ccccc3)=CC=C3C4=C(C(C)C)CCC4(C)CC[C@]32C)cc1
InChIInChI=1S/C34H39NO3/c1-22(2)27-17-18-33(4)19-20-34(5)28(30(27)33)16-15-25(31(36)35-26-9-7-6-8-10-26)21-29(34)38-32(37)24-13-11-23(3)12-14-24/h6-16,22,29H,17-21H2,1-5H3,(H,35,36)/t29-,33?,34+/m0/s1
InChIKeyBRYSZWUYAKFIES-HSJJHHFSSA-N
MW509.69 g/mol
LogP7.97
Rot. Bonds5

About [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate

[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate (PubChem CID 177144233) has the molecular formula C34H39NO3 and a molecular weight of 509.69 g/mol. Its IUPAC name is [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate
PubChem CID177144233
Molecular FormulaC34H39NO3
Molecular Weight509.69 g/mol
Exact Mass509.29
IUPAC Name[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CC(C(=O)Nc3ccccc3)=CC=C3C4=C(C(C)C)CCC4(C)CC[C@]32C)cc1
InChIInChI=1S/C34H39NO3/c1-22(2)27-17-18-33(4)19-20-34(5)28(30(27)33)16-15-25(31(36)35-26-9-7-6-8-10-26)21-29(34)38-32(37)24-13-11-23(3)12-14-24/h6-16,22,29H,17-21H2,1-5H3,(H,35,36)/t29-,33?,34+/m0/s1
InChIKeyBRYSZWUYAKFIES-HSJJHHFSSA-N
XLogP7.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate?
The IUPAC name of [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate (CID 177144233) is [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate.
What is the SMILES notation for [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate?
The canonical SMILES for [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2CC(C(=O)Nc3ccccc3)=CC=C3C4=C(C(C)C)CCC4(C)CC[C@]32C)cc1.
What is the InChIKey of [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate?
The InChIKey is BRYSZWUYAKFIES-HSJJHHFSSA-N. The full InChI is InChI=1S/C34H39NO3/c1-22(2)27-17-18-33(4)19-20-34(5)28(30(27)33)16-15-25(31(36)35-26-9-7-6-8-10-26)21-29(34)38-32(37)24-13-11-23(3)12-14-24/h6-16,22,29H,17-21H2,1-5H3,(H,35,36)/t29-,33?,34+/m0/s1.
What are the key properties of [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate?
[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate has a molecular weight of 509.69 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate is sourced from PubChem (CID 177144233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).